N-cyclopentyl-2-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 594850
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N(Cc1c(cc(cc1)OC)OC)C1CCCC1)c1cnc(nc1)C1CC1
• Canonical SMILES: COc1cc(OC)ccc1CN(C(=O)c1cnc(nc1)C1CC1)C1CCCC1
• InChI: InChI=1S/C22H27N3O3/c1-27-19-10-9-16(20(11-19)28-2)14-25(18-5-3-4-6-18)22(26)17-12-23-21(24-13-17)15-7-8-15/h9-13,15,18H,3-8,14H2,1-2H3
• InChIKey: MNUWOMSKYFWHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-5-carboxamide
• 别名: N-cyclopentyl-2-cyclopropyl-N-(2,4-dimethoxybenzyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1286945
• LogD (pH = 7.4): 3.1287012
• Log P: 3.1287012
• 摩尔折射率: 107.5699 cm^3
• 极化性: 41.046623 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.74
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7